Molecule

ID:39936

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrCl₃NO
Molecular Mass
305.3837
Exact Mass
302.86200883
Charge
0
InChI
InChI=1S/C7H5BrCl3NO/c1-12-3-4(8)2-5(12)6(13)7(9,10)11/h2-3H,1H3
InChIKey
HUKQFKKFOGVZGH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1cc(cn1C)Br
Isomeric Smiles
c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2755957
LogD (pH = 7.4)
3.2755957
Log P
3.2755957
Molar Refractivity
59.1312
Polarizability
22.320017
Polar Surface Area
22.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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